We are interested in simulating Nanopore confinement of small pharmaceutical drugs. We are building simple computation tools to model Dissolution Kinetics within nanopores, taking into account chemical and physical parameters.

DKSimPore is a desktop tool that helps understand nanoconfinement effects of small‑molecule drugs in silica nanopores, from dissolution to release. It fetches compound properties from PubChem and computes key RDKit descriptors in a Chemical Info Panel (CIP). The Dissolution Kinetics Panel (DKP) simulates concentration–time curves using an enhanced Noyes–Whitney style model. The Critical Pore Diameter (CPD) module estimates gating vs. temperature, and the Diffusion Simulation Panel (DSP) offers 1‑D pore‑plus‑film transport with optional adsorption and amorphous‑phase boosts for realistic Drug Release Profiles. Results can be saved locally for further analysis. This model is in its Beta form and new versions will be updated regularly.